Pu2AlFe12Ge11

Alexandria ALEX

Alex-ID: agm019925697 · 空间群: P6mm (#183)

Alexandria Database API

基础信息

化学式

Pu2AlFe12Ge11

Alex-ID

agm019925697

元素数

位点数

空间群

P6mm (#183)

晶系

hexagonal

体积

369.59

Å³

晶胞参数 a

5.0950

晶胞参数 b

5.0950

晶胞参数 c

16.4399

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Pu2AlFe12Ge11

2.00 · 7.7%

1.00 · 3.8%

12.00 · 46.2%

11.00 · 42.3%

能量与稳定性

凸包上方能量

0.0117

eV/atom

形成能

-0.2161

eV/atom

校正后总能量

-190.3702

原始总能量

-190.3701

电子结构

间接带隙

0.0000

直接带隙

0.0087

费米能级态密度

31.1194

总磁矩

-1.8912

μB

其他信息

原型 ID

AB2C11D12_4_spg183

分解产物

AlFe6Ge Al3Fe12Ge Pu(Fe2Ge3)2 Pu3(Fe2Ge)4

计算时间

2024-09-25 13:53:36.708655

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm019925697).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm019925697
data_agm019925697
_cell_length_a     5.09502
_cell_length_b     5.09502
_cell_length_c     16.43992
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       369.59150
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pu1 Pu 0.00000 0.00000 0.99577 1.00000
  Pu2 Pu 0.00000 0.00000 0.49977 1.00000
  Al1 Al 0.00000 0.00000 0.17338 1.00000
  Fe1 Fe 0.00000 0.50000 0.12525 1.00000
  Fe2 Fe 0.00000 0.50000 0.62550 1.00000
  Fe3 Fe 0.50000 0.00000 0.12525 1.00000
  Fe4 Fe 0.50000 0.00000 0.62550 1.00000
  Fe5 Fe 0.50000 0.50000 0.12525 1.00000
  Fe6 Fe 0.50000 0.50000 0.62550 1.00000
  Fe7 Fe 0.00000 0.50000 0.37453 1.00000
  Fe8 Fe 0.00000 0.50000 0.87643 1.00000
  Fe9 Fe 0.50000 0.00000 0.37453 1.00000
  Fe10 Fe 0.50000 0.00000 0.87643 1.00000
  Fe11 Fe 0.50000 0.50000 0.37453 1.00000
  Fe12 Fe 0.50000 0.50000 0.87643 1.00000
  Ge1 Ge 0.33333 0.66667 0.49990 1.00000
  Ge2 Ge 0.33333 0.66667 0.00262 1.00000
  Ge3 Ge 0.66667 0.33333 0.00262 1.00000
  Ge4 Ge 0.66667 0.33333 0.49990 1.00000
  Ge5 Ge 0.33333 0.66667 0.24760 1.00000
  Ge6 Ge 0.33333 0.66667 0.75102 1.00000
  Ge7 Ge 0.66667 0.33333 0.24760 1.00000
  Ge8 Ge 0.66667 0.33333 0.75102 1.00000
  Ge9 Ge 0.00000 0.00000 0.67276 1.00000
  Ge10 Ge 0.00000 0.00000 0.32631 1.00000
  Ge11 Ge 0.00000 0.00000 0.82463 1.00000

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